C147H153F7N12O12 — CID 163636337
(3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-ethyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;methane (PubChem CID 163636337) has the molecular formula C147H153F7N12O12 and a molecular weight of 2412.90 g/mol. Its IUPAC name is (3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-ethyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;methane.
| Compound Name | (3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-ethyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;methane |
|---|---|
| PubChem CID | 163636337 |
| Molecular Formula | C147H153F7N12O12 |
| Molecular Weight | 2412.90 g/mol |
| Exact Mass | 2411.16 |
| IUPAC Name | (3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-ethyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;(3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;methane |
| SMILES | C.CCc1ccc(NC(=O)[C@H]2Cc3cc(C)ccc3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.Cc1cc(NC(=O)[C@H]2Cc3ccccc3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC(C)C)cc2)ccc1CO.Cc1cc(NC(=O)[C@H]2Cc3ccccc3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCC3)cc2)ccc1CO.Cc1cc(NC(=O)[C@H]2Cc3ccccc3N(C(=O)c3c(C)cccc3F)C2c2ccc(NCC(C)(C)O)cc2)ccc1CO |
| InChI | InChI=1S/C39H39F4N3O2.C36H38FN3O4.C36H36FN3O3.C35H36FN3O3.CH4/c1-4-25-13-18-30(22-32(25)39(41,42)43)45-37(47)31-21-27-20-23(2)12-19-34(27)46(38(48)35-24(3)8-7-11-33(35)40)36(31)26-14-16-29(17-15-26)44-28-9-5-6-10-28;1-22-8-7-10-30(37)32(22)35(43)40-31-11-6-5-9-25(31)19-29(34(42)39-28-17-14-26(20-41)23(2)18-28)33(40)24-12-15-27(16-13-24)38-21-36(3,4)44;1-22-7-5-11-31(37)33(22)36(43)40-32-12-4-3-8-25(32)20-30(35(42)39-29-18-15-26(21-41)23(2)19-29)34(40)24-13-16-28(17-14-24)38-27-9-6-10-27;1-21(2)37-27-15-12-24(13-16-27)33-29(34(41)38-28-17-14-26(20-40)23(4)18-28)19-25-9-5-6-11-31(25)39(33)35(42)32-22(3)8-7-10-30(32)36;/h7-8,11-20,22,28,31,36,44H,4-6,9-10,21H2,1-3H3,(H,45,47);5-18,29,33,38,41,44H,19-21H2,1-4H3,(H,39,42);3-5,7-8,11-19,27,30,34,38,41H,6,9-10,20-21H2,1-2H3,(H,39,42);5-18,21,29,33,37,40H,19-20H2,1-4H3,(H,38,41);1H4/t31-,36?;29-,33?;30-,34?;29-,33?;/m0000./s1 |
| InChIKey | IAKMPONZEIFTFM-UUGGLWLUSA-N |
| XLogP | 30.58 |
| TPSA | 326.68 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 178 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2412.90 |
| LogP ≤ 5 | 30.58 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 16 |